Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.22 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (81 articles)

10839 - 10842	Rydberg-London potential for diatomic molecules and unbonded atom pairs Cahill K, Parsegian VA
10843 - 10846	Fragile-to-strong liquid transition in deeply supercooled confined water Faraone A, Liu L, Mou CY, Yen CW, Chen SH
10847 - 10851	Atomistic simulations of biologically realistic transmembrane potential gradients Sachs JN, Crozier PS, Woolf TB
10852 - 10862	Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions Bytautas L, Ruedenberg K
10863 - 10878	Globally convergent trust-region methods for self-consistent field electronic structure calculations Francisco JB, Martinez JM, Martinez L
10879 - 10888	Variationally optimized basis orbitals for biological molecules Ozaki T, Kino H
10889 - 10904	Lower and upper bounds for the absolute free energy by the hypothetical scanning Monte Carlo method: Application to liquid argon and water White RP, Meirovitch H
10905 - 10918	Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom Bytautas L, Ruedenberg K
10919 - 10934	Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule Bytautas L, Ruedenberg K
10935 - 10944	A natural linear scaling coupled-cluster method Flocke N, Bartlett RJ
10945 - 10956	Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order Reiher M, Wolf A
10957 - 10966	First-order semidefinite programming for the direct determination of two-electron reduced density matrices with application to many-electron atoms and molecules Mazziotti DA
10967 - 10975	A canonical averaging in the second-order quantized Hamilton dynamics Heatwole E, Prezhdo OV
10976 - 10990	Methane activation by nickel cluster cations, Ni-n(+) (n=2-16): Reaction mechanisms and thermochemistry of cluster-CHx (x=0-3) complexes Liu FY, Zhang XG, Liyanage R, Armentrout PB
10991 - 10999	Quantum effect on the internal proton transfer and structural fluctuation in the H-5(+) cluster Ohta Y, Ohta K, Kinugawa K
11000 - 11006	Multireference calculations of the phosphorescence and photodissociation of chlorobenzene Liu YJ, Persson P, Lunell S
11007 - 11015	Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As-20, As@Ni-12, and As@Ni-12@As-20 clusters Baruah T, Zope RR, Richardson SL, Pederson MR
11016 - 11022	C-Cl bond fission dynamics and angular momentum recoupling in the 235 nm photodissociation of allyl chloride Liu Y, Butler LJ
11023 - 11029	Anchoring the potential energy surface of the cyclic water trimer Anderson JA, Crager K, Fedoroff L, Tschumper GS
11030 - 11037	Action spectroscopy and temperature diagnostics of H-3(+) by chemical probing Mikosch J, Kreckel H, Wester R, Plasil R, Glosik J, Gerlich D, Schwalm D, Wolf A
11038 - 11044	Isotope branching and tunneling in O(P-3)+HD -> OH+D; OD+H reactions Sultanov RA, Balakrishnan N
11045 - 11052	ArnHF van der Waals clusters revisited. I. New low-energy isomeric structures for n=6-13 Xu MZ, Jiang H, Bacic Z
11053 - 11059	Distributions of angular anisotropy and kinetic energy of products from the photodissociation of methanol at 157 nm Lee SH, Lee HI, Lee YT
11060 - 11067	Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study Zhu LY, Yang X, Yi YP, Xuan PF, Shuai ZG, Chen DZ, Zojer E, Bredas JL, Beljonne D
11068 - 11072	Nonadiabatic transitions in the exit channel of atom-molecule collisions: Fine-structure branching in Na+N-2 Figl C, Goldstein R, Grosser J, Hoffmann O, Rebentrost F
11073 - 11082	Relativistic density-functional all-electron calculations of interconfigurational energies of lanthanide atoms Ren CY
11083 - 11087	HF(H2O)(n) clusters with an excess electron: Ab initio study Odde S, Mhin BJ, Lee HM, Kim KS
11088 - 11097	Statistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters Parneix P, Calvo F
11098 - 11103	Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4+(NH3)(2) and NH3 Yamauchi Y, Nakai H, Okada Y
11104 - 11111	Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6) Batista ER, Martin RL, Hay PJ
11112 - 11117	Negative ion photoelectron spectroscopy of acridine molecular anion and its monohydrate Kokubo S, Ando N, Koyasu K, Mitsui M, Nakajima A
11118 - 11128	Stationary molecular wave packets at nonequilibrium nuclear configurations Chang BY, Lee S, Sola IR
11129 - 11135	Bound states of the barium atom by the hyperspherical approach Cebim MA, De Groote JJ
11136 - 11144	Network equilibration and first-principles liquid water Fernandez-Serra MV, Artacho E
11145 - 11155	Polar solvation dynamics in supercritical fluids: A mode-coupling treatment Kapko V, Egorov SA
11156 - 11162	Phase transitions and hindered rotation in dimethylacetylene at high pressures probed by Raman spectroscopy Baonza VG, Montoro OR, Taravillo M, Caceres M, Nunez J
11163 - 11169	Friction and diffusion of a Brownian particle in a mesoscopic solvent Lee SH, Kapral R
11170 - 11176	Dynamics of glass-forming liquids. IX. Structural versus dielectric relaxation in monohydroxy alcohols Wang LM, Richert R
11177 - 11182	Thermal conductivity of solid argon at high pressure and high temperature: A molecular dynamics study Tretiakov KV, Scandolo S
11183 - 11194	Stability of smectic phases in the Gay-Berne model de Miguel E, del Rio EM, Blas FJ
11195 - 11201	Resonance Raman analysis of nonlinear solvent dynamics: Betaine-30 in ethanol Zhao XH, Burt JA, McHale JL
11202 - 11207	Cooperative effects, transport and entropy in simple liquids Petravic J
11208 - 11216	Thermodynamic integration at constant pressure from the nonlocal Einstein crystal Lusk MT
11217 - 11226	Multiphonon vibrational relaxation in liquids: Should it lead to an exponential-gap law? Ma A, Stratt RM
11227 - 11231	Monitoring structural changes of liquids frozen in nanopores Choi C, Pintar MM, Peternelj J, Krainer A
11232 - 11239	On the critical cluster in the two-dimensional Ising model: Computer-assisted exact results Shneidman VA, Nita GM
11240 - 11249	Damage induced by low-energy electrons in solid films of tetrahydrofuran Breton SP, Michaud M, Jaggle C, Swiderek P, Sanche L
11250 - 11271	Nonperturbative vibrational energy relaxation effects on vibrational line shapes Yang SL, Shao JS, Cao JS
11272 - 11282	Modeling nonionic aqueous solutions: The acetone-water mixture Perera A, Sokolic F
11283 - 11288	Diffusion in the presence of periodically spaced permeable membranes Dudko OK, Berezhkovskii AM, Weiss GH
11289 - 11295	Vibrational and electronic excitations of H2O on thymine films induced by low-energy electrons Cho W, Michaud M, Sanche L
11296 - 11300	Structural transformation of molecular nitrogen to a single-bonded atomic state at high pressures Eremets MI, Gavriliuk AG, Serebryanaya NR, Trojan IA, Dzivenko DA, Boehler R, Mao HK, Hemley RJ
11301 - 11308	Inhibition of CO oxidation on RuO2(110) by adsorbed H2O molecules Paulus UA, Wang Y, Kim SH, Geng P, Wintterlin J, Jacobi K, Ertl G
11309 - 11313	Polymorphic transformation of dense ZnO nanoparticles: Implications for chair/boat-type Peierls distortions of AB semiconductor Chen SY, Shen PY, Jiang JZ
11314 - 11321	Short chains at solid surfaces: Wetting transition from a density functional approach Bryk P, Sokolowski S
11322 - 11331	Structure and dynamics in a monolayer of dipolar spheres Duncan PD, Camp PJ
11332 - 11344	A realistic kinetic Monte Carlo simulation of the faceting of a Pt(110) surface under reaction conditions Monine MI, Pismen LM, Imbihl R
11345 - 11350	Activation of tubulin assembly into microtubules upon a series of repeated femtosecond laser impulses Tulub AA, Stefanov VE
11351 - 11357	In situ x-ray photoelectron spectroscopic and density-functional studies of Si atoms adsorbed on a C-60 film Onoe J, Nakao A, Hara T
11358 - 11361	Lifetime of an emitting dipole near various types of interfaces including magnetic and negative refractive materials Ruppin R, Martin OJF
11362 - 11373	Polydisperse hard spheres at a hard wall Buzzacchi M, Pagonabarraga I, Wilding NB
11374 - 11378	Diffusion-limited transport of I-3(-) through nanoporous TiO2-polymer gel networks Durr M, Kron G, Rau U, Werner JH, Yasuda A, Nelles G
11379 - 11387	Reactive scattering of H-2 from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface Somers MF, Olsen RA, Busnengo HF, Baerends EJ, Kroes GJ
11388 - 11389	Corrugation energy for octane on Cu(111) Bruch LW
11390 - 11394	Boundary homogenization for trapping by patchy surfaces Berezhkovskii AM, Makhnovskii YA, Monine MI, Zitserman VY, Shvartsman SY
11395 - 11401	Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory Duque D, Pamies JC, Vega LF
11402 - 11407	Transitory response of confined polymer films subjected to oscillatory shear Baljon ARC
11408 - 11419	Effect of end-group sticking energy on the properties of polymer brushes: Comparing experiment and theory Titmuss S, Briscoe WH, Dunlop IE, Sakellariou G, Hadjichristidis N, Klein J
11420 - 11431	Spatially adaptive lattice coarse-grained Monte Carlo simulations for diffusion of interacting molecules Chatterjee A, Vlachos DG, Katsoulakis MA
11432 - 11439	Integral equation theory for athermal solutions of linear polymers Chatterjee AP
11440 - 11454	Theoretical model of interfacial polymerization Yashin VV, Balazs AC
11455 - 11462	Hydrodynamics and microphase ordering in block copolymers: Are hydrodynamics required for ordered phases with periodicity in more than one dimension? Horsch MA, Zhang ZL, Iacovella CR, Glotzer SC
11463 - 11473	Liquid crystalline behavior of a semifluorinated oligomer Escobedo FA, Chen Z
11474 - 11480	Dynamic light scattering study of the dynamics of a gelled polymeric micellar system Castelletto V, Hamley IW, Waigh TA
11481 - 11488	Elastic behavior of adsorbed polymer chains Chen J, Zhang LX, Cheng J
11489 - 11500	Temperature-dependent micellar structures in poly(styrene-b-isoprene) diblock copolymer solutions near the critical micelle temperature Bang J, Viswanathan K, Lodge TP, Park MJ, Char K
11501 - 11502	Buffering the entropic cost of hydrophobic collapse in protein chains Fernandez A
11503 - 11504	Comment on: "Disentangling density and temperature effects in the viscous slowing down of glass forming liquids" [J. Chem. Phys. 120, 6135 (2004)] Roland CM, Casalini R
11505 - 11506	Response to: "Comment on'Disentangling density and temperature effects in the viscous slowing down of glassforming liquids' " [J. Chem. Phys. 121, 11503 (2004)] Tarjus G, Mossa S, Alba-Simionesco C
11507 - 11507	"Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes" (vol 119, pg 12129, 2003) Staroverov VN, Scuseria GE, Tao JM, Perdew JP
11508 - 11508	Fictive temperature, cooling rate, and viscosity of glasses (vol 120, pg 8053, 2004) Yue YZ, von der Ohe R, Jensen SL